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<H1><A ID="SECTION00020000000000000000">
1 Introduction</A>
</H1>
<P>
This guide gives a general overview of the contents and of the installation
of Q<SMALL>UANTUM </SMALL>ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation,
and Optimization), version 6.7MaX.
<P>
<EM>Important notice: due to the lack of time and of manpower, this
manual does not cover many important aspects and may contain outdated
information.</EM>
<P>
The Q<SMALL>UANTUM </SMALL>ESPRESSO distribution contains the core packages <TT>PWscf</TT> (Plane-Wave
Self-Consistent Field) and <TT>CP</TT> (Car-Parrinello) for the calculation
of electronic-structure properties within
Density-Functional Theory (DFT), using a Plane-Wave (PW) basis set
and pseudopotentials. It also includes other packages for
more specialized calculations:
<UL>
<LI><TT>PWneb</TT>:
energy barriers and reaction pathways through the Nudged Elastic Band
(NEB) method.
</LI>
<LI><TT>PHonon</TT>:
vibrational properties with Density-Functional Perturbation Theory
(DFPT).
</LI>
<LI><TT>PostProc</TT>:
codes and utilities for data postprocessing.
</LI>
<LI><TT>PWcond</TT>:
ballistic conductance.
</LI>
<LI><TT>XSPECTRA</TT>:
K-, L<SUB>1</SUB>-, L<SUB>2, 3</SUB>-edge X-ray absorption spectra.
</LI>
<LI><TT>TD-DFPT</TT>:
spectra from Time-Dependent
Density-Functional Perturbation Theory.
</LI>
<LI><TT>GWL</TT>: electronic excitations within the GW approximation
and with the Bethe-Salpeter Equation
</LI>
<LI><TT>EPW</TT>: calculation of the electron-phonon coefficients
and related quantities;
</LI>
<LI><TT>HP</TT>: calculation of Hubbard <I>U</I> parameters using DFPT.
</LI>
</UL>
The following auxiliary packages are included as well:
<UL>
<LI><TT>PWgui</TT>:
a Graphical User Interface, producing input data files for
<TT>PWscf</TT> and some <TT>PostProc</TT> codes.
</LI>
<LI><TT>atomic</TT>:
atomic calculations and pseudopotential generation.
</LI>
</UL>
A copy of required external libraries is also included.
Finally, several additional packages that exploit data produced by Q<SMALL>UANTUM </SMALL>ESPRESSO or patch some Q<SMALL>UANTUM </SMALL>ESPRESSO routines can be automatically installed using
<TT>make</TT>:
<UL>
<LI><TT>Wannier90</TT>:
maximally localized Wannier functions.
</LI>
<LI><TT>WanT</TT>:
quantum transport properties with Wannier functions.
</LI>
<LI><TT>YAMBO</TT>:
electronic excitations within Many-Body Perturbation Theory,
GW and Bethe-Salpeter equation.
</LI>
<LI><TT>GIPAW</TT> (Gauge-Independent Projector Augmented Waves):
NMR chemical shifts and EPR g-tensor.
</LI>
</UL>
For Q<SMALL>UANTUM </SMALL>ESPRESSO with the self-consistent continuum solvation (SCCS) model,
aka ``Environ'', see <TT>http://www.quantum-environment.org/</TT>.
<P>
Documentation on single packages can be found in the <TT>Doc/</TT>
directory of each package. A detailed description of input
data is available for most packages in files <TT>INPUT_*.txt</TT> and
<TT>INPUT_*.html</TT>.
<P>
The Q<SMALL>UANTUM </SMALL>ESPRESSO codes work on many different types of Unix machines,
including parallel machines using both OpenMP and MPI
(Message Passing Interface).
Q<SMALL>UANTUM </SMALL>ESPRESSO also runs on Mac OS X and MS-Windows machines
(see section <A HREF="node9.html#Sec:Installation">2.2</A>). The GPU-enabled version is
available on <TT>https://gitlab.com/QEF/q-e-gpu/-/release</TT>.
<P>
Further documentation, beyond what is provided in this guide, can be found in:
<UL>
<LI>the <TT>Doc/</TT> and <TT>examples/</TT> directories
of the Q<SMALL>UANTUM </SMALL>ESPRESSO distribution;
</LI>
<LI>the web site <TT>www.quantum-espresso.org</TT>;
</LI>
<LI>the archives of the mailing list:
See section <A HREF="node4.html#SubSec:Contacts">1.2</A>, ``Contacts'', for more info.
</LI>
</UL>
People who want to contribute to Q<SMALL>UANTUM </SMALL>ESPRESSO should read the
Wiki pages on GItLab: <TT>https://gitlab.com/QEF/q-e/-/wiki</TT>.
<P>
This guide does not explain the basic Unix concepts (shell, execution
path, directories etc.) and utilities needed to run Q<SMALL>UANTUM </SMALL>ESPRESSO; it does not
explain either solid state physics and its computational methods.
If you want to learn the latter, you should first read a good textbook,
such as e.g. the book by Richard Martin:
<EM>Electronic Structure: Basic Theory and Practical Methods</EM>,
Cambridge University Press (2004); or:
<EM>Density functional theory: a practical introduction</EM>,
D. S. Sholl, J. A. Steckel (Wiley, 2009); or
<EM>Electronic Structure Calculations for Solids and Molecules:
Theory and Computational Methods</EM>,
J. Kohanoff (Cambridge University Press, 2006). Then you should consult
the documentation of the package you want to use for more specific references.
<P>
All trademarks mentioned in this guide belong to their respective owners.
<P>
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<LI><A ID="tex2html103"
HREF="node3.html">1.1 People</A>
<LI><A ID="tex2html104"
HREF="node4.html">1.2 Contacts</A>
<LI><A ID="tex2html105"
HREF="node5.html">1.3 Guidelines for posting to the mailing list</A>
<LI><A ID="tex2html106"
HREF="node6.html">1.4 Terms of use</A>
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